material

AlCrFe2

ID:

mp-16495

DOI:

10.17188/1191905


Tags: Aluminium chromium iron (1/1/2)

Material Details

Final Magnetic Moment
1.014 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.163 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.017 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
6.95 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AlFe3 + AlFe + Cr
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 222.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.009 64.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.010 289.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.011 32.1
BN (mp-984) <1 0 1> <1 1 0> 0.015 181.8
Ni (mp-23) <1 0 0> <1 0 0> 0.019 160.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.023 225.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.025 225.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.026 222.7
SiC (mp-7631) <0 0 1> <1 1 1> 0.033 222.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.034 181.8
C (mp-66) <1 0 0> <1 0 0> 0.035 64.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.036 222.7
C (mp-48) <0 0 1> <1 0 0> 0.037 257.1
CdS (mp-672) <1 0 0> <1 1 0> 0.038 318.2
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.043 289.3
Al (mp-134) <1 1 1> <1 0 0> 0.050 225.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.052 90.9
Au (mp-81) <1 1 0> <1 1 0> 0.054 272.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.056 32.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.058 45.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.061 55.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.070 318.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.074 160.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.088 289.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.097 136.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.097 96.4
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.097 167.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.105 318.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.109 32.1
C (mp-48) <1 0 1> <1 0 0> 0.113 257.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.113 45.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.127 64.3
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.139 334.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.143 45.5
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.149 32.1
Ag (mp-124) <1 1 0> <1 1 0> 0.152 272.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.180 128.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.185 222.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.193 160.7
Al (mp-134) <1 0 0> <1 0 0> 0.205 32.1
BN (mp-984) <1 0 0> <1 0 0> 0.211 96.4
Al (mp-134) <1 1 0> <1 1 0> 0.213 45.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.231 257.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.232 45.5
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.238 167.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.241 272.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.245 64.3
CdS (mp-672) <1 1 1> <1 0 0> 0.256 257.1
Cu (mp-30) <1 0 0> <1 0 0> 0.269 64.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 197 197 0 0 -0
197 325 197 -0 0 0
197 197 325 0 -0 0
0 -0 0 128 0 0
0 0 -0 0 128 0
-0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
5.7 -2.1 -2.1 0 0 0
-2.1 5.7 -2.1 0 0 0
-2.1 -2.1 5.7 0 0 0
0 0 0 7.8 0 0
0 0 0 0 7.8 0
0 0 0 0 0 7.8
Shear Modulus GV
102 GPa
Bulk Modulus KV
239 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
239 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
239 GPa
Elastic Anisotropy
0.60
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Cr_pv Fe_pv
Final Energy/Atom
-7.7399 eV
Corrected Energy
-30.9594 eV
-30.9594 eV = -30.9594 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 57654

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)